GENERAL INFO

Title: 000086914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.222123021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9007 1.2477 0.1770 6.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9208 -88.8722 -80.0244 -1.3040 9.1156 4.5863

JOB |

Energies

Energy Value Units
SCF Done: -995.222157245 Eh
Zero-point correction 0.157321 Eh
Thermal correction to Energy 0.168858 Eh
Thermal correction to Enthalpy 0.169802 Eh
Thermal correction to Gibbs Free Energy 0.119651 Eh
Sum of electronic and zero-point Energies -995.064836 Eh
Sum of electronic and thermal Energies -995.053300 Eh
Sum of electronic and thermal Enthalpies -995.052355 Eh
Sum of electronic and thermal Free Energies -995.102506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8949 -5.7234 -0.2376 6.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8956 -66.5934 -80.8860 16.2278 0.1535 -8.2402

Report data Creative Commons License
This HTML file Creative Commons License